data_global
_amcsd_formula_title '(NH3CH3)Al(SO4)2*12H2O'
loop_
_publ_author_name
'Abdeen A M'
'Will G'
'Schafer W'
'Kirfel A'
'Bargouth M O'
'Recker K'
'Weiss A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 157 
_journal_year 1981
_journal_page_first 147
_journal_page_last 166
_publ_section_title
;
 X-ray and neutron diffraction study of alums
 II. The crystal structure of methylammonium aluminium alum
 III. The crystal structure of ammonium aluminium alum
 Sample: neutron data
;
_database_code_amcsd 0010841
_chemical_formula_sum 'N H30 C Al S2 Os8 O12'
_cell_length_a 12.314
_cell_length_b 12.314
_cell_length_c 12.314
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1867.228
_exptl_crystal_density_diffrn      6.620
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N   0.51560   0.51560   0.51560   0.50000   0.03420
Hn   0.08370   0.53630   0.02750   0.50000   0.07852
C   0.45010   0.45010   0.45010   0.50000   0.12412
Hc   0.38510   0.50720   0.41340   0.50000   0.16718
Al   0.00000   0.00000   0.00000   1.00000   0.02280
S   0.30220   0.30220   0.30220   1.00000   0.02406
Os1   0.23410   0.23410   0.23410   1.00000   0.06206
Os2   0.69110   0.75300   0.09140   1.00000   0.05699
Ow1   0.85210   0.98100   0.01850   1.00000   0.02786
Ow2   0.04190   0.13730   0.29750   1.00000   0.03673
H1   0.54230   0.20180   0.47280   1.00000   0.03166
H2   0.41320   0.18460   0.45020   1.00000   0.03926
H3   0.21430   0.49410   0.19440   1.00000   0.05193
H4   0.21480   0.61030   0.16970   1.00000   0.05066
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N 0.03380 0.03380 0.03380 0.00691 0.00691 0.00691
Hn 0.00922 0.09218 0.13443 0.00768 0.01229 0.01306
C 0.12445 0.12445 0.12445 -0.01152 -0.01152 -0.01152
Al 0.02305 0.02305 0.02305 0.00000 0.00000 0.00000
S 0.02381 0.02381 0.02381 -0.01152 -0.01152 -0.01152
Os1 0.06146 0.06146 0.06146 0.00461 0.00461 0.00461
Os2 0.04379 0.09065 0.03687 -0.01075 0.01306 -0.03918
Ow1 0.01690 0.03380 0.03226 -0.00230 0.00845 0.00154
Ow2 0.04071 0.04302 0.02689 -0.00154 -0.01460 -0.01306
H1 0.01075 0.03380 0.04840 -0.01383 -0.00691 -0.00077
H2 0.03995 0.03150 0.04532 0.01613 -0.01460 -0.00384
H3 0.05070 0.05685 0.04840 -0.00615 0.02228 0.01767
H4 0.06914 0.03457 0.04840 -0.00384 0.00999 0.00077